(1R,7S)-4-(2-methylquinazolin-7-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C18H15N3O2 — CID 91005331

IUPAC(1R,7S)-4-(2-methylquinazolin-7-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCc1ncc2ccc(-n3c(O)c4c(c3O)[C@H]3C=C[C@@H]4C3)cc2n1
InChIInChI=1S/C18H15N3O2/c1-9-19-8-12-4-5-13(7-14(12)20-9)21-17(22)15-10-2-3-11(6-10)16(15)18(21)23/h2-5,7-8,10-11,22-23H,6H2,1H3/t10-,11+
InChIKeySQPBICAIRGUCCO-PHIMTYICSA-N
MW305.34 g/mol
LogP3.28
Rot. Bonds1

About (1R,7S)-4-(2-methylquinazolin-7-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

(1R,7S)-4-(2-methylquinazolin-7-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 91005331) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is (1R,7S)-4-(2-methylquinazolin-7-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1R,7S)-4-(2-methylquinazolin-7-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID91005331
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name(1R,7S)-4-(2-methylquinazolin-7-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCc1ncc2ccc(-n3c(O)c4c(c3O)[C@H]3C=C[C@@H]4C3)cc2n1
InChIInChI=1S/C18H15N3O2/c1-9-19-8-12-4-5-13(7-14(12)20-9)21-17(22)15-10-2-3-11(6-10)16(15)18(21)23/h2-5,7-8,10-11,22-23H,6H2,1H3/t10-,11+
InChIKeySQPBICAIRGUCCO-PHIMTYICSA-N
XLogP3.28
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-(2-methylquinazolin-7-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of (1R,7S)-4-(2-methylquinazolin-7-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 91005331) is (1R,7S)-4-(2-methylquinazolin-7-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1R,7S)-4-(2-methylquinazolin-7-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1R,7S)-4-(2-methylquinazolin-7-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Cc1ncc2ccc(-n3c(O)c4c(c3O)[C@H]3C=C[C@@H]4C3)cc2n1.
What is the InChIKey of (1R,7S)-4-(2-methylquinazolin-7-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is SQPBICAIRGUCCO-PHIMTYICSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-9-19-8-12-4-5-13(7-14(12)20-9)21-17(22)15-10-2-3-11(6-10)16(15)18(21)23/h2-5,7-8,10-11,22-23H,6H2,1H3/t10-,11+.
What are the key properties of (1R,7S)-4-(2-methylquinazolin-7-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
(1R,7S)-4-(2-methylquinazolin-7-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 305.34 g/mol, XLogP of 3.28, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-(2-methylquinazolin-7-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 91005331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).